ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate

C31H35N5O2 — CID 176885167

IUPACethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3ccc(N)cc3)cnc12
InChIInChI=1S/C31H35N5O2/c1-3-38-30(37)28-25(8-9-35-27(17-33-29(28)35)23-4-6-24(32)7-5-23)26-16-34-36(19(26)2)18-31-13-20-10-21(14-31)12-22(11-20)15-31/h4-9,16-17,20-22H,3,10-15,18,32H2,1-2H3
InChIKeyAGFPETPDZIQBKQ-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.15
Rot. Bonds6

About ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate

ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 176885167) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID176885167
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Nameethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3ccc(N)cc3)cnc12
InChIInChI=1S/C31H35N5O2/c1-3-38-30(37)28-25(8-9-35-27(17-33-29(28)35)23-4-6-24(32)7-5-23)26-16-34-36(19(26)2)18-31-13-20-10-21(14-31)12-22(11-20)15-31/h4-9,16-17,20-22H,3,10-15,18,32H2,1-2H3
InChIKeyAGFPETPDZIQBKQ-UHFFFAOYSA-N
XLogP6.15
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate (CID 176885167) is ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate is CCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(-c3ccc(N)cc3)cnc12.
What is the InChIKey of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is AGFPETPDZIQBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-3-38-30(37)28-25(8-9-35-27(17-33-29(28)35)23-4-6-24(32)7-5-23)26-16-34-36(19(26)2)18-31-13-20-10-21(14-31)12-22(11-20)15-31/h4-9,16-17,20-22H,3,10-15,18,32H2,1-2H3.
What are the key properties of ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate?
ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-(4-aminophenyl)imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 176885167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).